Abstract
Abstract
We present a new computational method for estimating the sp–d exchange constant,
J
eff
s
p
−
d
, applicable to transition metal doped diluted magnetic semiconductors, transition metal oxides, and 2D- and 3D- dichalcogenides. The proposed method is based on results describing the variation of the magnetic features of a doped system with the variation of its magnetization density (M). The results for
J
eff
s
p
−
d
(
M
)
obtained with the proposed method are compared with the corresponding results,
J
eff
s
p
−
d
(
Δ
E
VBM
)
, obtained from estimations of the spin electron orbital splitting, ΔE
VBM, at the valence band maximum (VBM). The latter is estimated in two ways; either directly from plots of the band structure calculations or by calculating the energy difference between the band-centers of the spin-up and spin-down electron density of states of the doped systems. Despite the inherent drawbacks in these two estimation methods for ΔE
VBM, they lead to equivalent results and the corresponding
J
eff
s
p
−
d
(
Δ
E
VBM
)
are in good agreement with the
J
eff
s
p
−
d
(
M
)
ones. Ab initio results obtained for the 2D-MoS2 doped with 3d-series transition metals are presented to demonstrate the validity and applicability of the proposed computational schemes for obtaining
J
eff
s
p
−
d
. The proposed methods can be utilized as useful tools in the search of new materials for spintronics and valleytronics applications.
Subject
Condensed Matter Physics,General Materials Science
Cited by
3 articles.
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